9815427
 OpenBabel05082101313D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -0.9938   -0.4169    1.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    1.2512   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    1.7942    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -0.1839    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -1.3263   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991    2.1730    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    1.2452   -1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014    0.9827   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -1.9183   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -2.3928    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -0.0008    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -0.6794   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220   -0.5278    1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    1.8830    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742    2.8202   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -0.9906   -1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473    3.1871    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    1.7856    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547    2.2413    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    0.5812   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281    2.2509   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    0.9999   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    1.2597   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833   -1.2094   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151   -2.7661   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276   -2.3003   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499   -1.9610    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226   -3.1844   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817   -2.8605    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -0.2905   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311   -1.7543   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852   -0.5343   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -1.5601    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    0.0684    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766   -0.5161    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9815427

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
26
32
46
8
41
34
42
22
21
27
45
23
24
43
9
16
18
36
37
33
13
4
40
3
44
7
14
6
25
10
30
20
5
12
11
28
47
29
19
15
17
31
35
39
38
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 -0.28
12 0.14
13 0.14
2 0.06
23 0.15
3 0.14
4 0.45
5 0.06
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 11 12 13 hydrophobe
3 2 6 7 hydrophobe
3 5 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0095C58300000020

>  <PUBCHEM_MMFF94_ENERGY>
30.4935

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17389631152036088301
11322862 65 18267878180825202927
12138202 97 18189333468109251303
12423570 1 13864456702960251545
13024252 1 15791737373188439037
14817 1 13467888980622613135
15001771 113 18265900352563979518
15310529 11 16516538672650726348
15775835 57 17823417093697231596
15881359 60 17914871335432447974
16945 1 18261941964822972805
18185500 45 17621603147378615750
20645476 183 17750522762894542470
20645477 70 17257363575755559015
20711985 344 18410287029902251675
20871998 184 18339375083930495137
23235685 24 18123471583639932916
23419403 2 17042540860375147493
23559900 14 18128535965254043214
241688 4 15383877555043796994
2748010 2 18268981149838212076
369184 2 15625927734159553004
5084963 1 18060144262276697598
81228 2 18339067272430467009

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
3.73
2.5
1.35
2.98
0.31
-0.09
0.83
-0.03
-1.88
0.22
0.01
0.06
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
497.027

>  <PUBCHEM_SHAPE_VOLUME>
163.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
